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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C3H6O2 (1,3-Dioxolane)
1A C2
1910171554
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 INChIKey=WNXJIVFYUVYPPR-UHFFFAOYSA-N
MP3=FULL/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2085 |
|
1.2001 |
-0.1423 |
0.0000 |
| C2 |
-0.2854 |
0.7065 |
-0.9466 |
|
-0.9736 |
-0.1719 |
0.7065 |
| C3 |
0.2854 |
-0.7065 |
-0.9466 |
|
-0.9064 |
0.3948 |
-0.7065 |
| O4 |
0.0000 |
1.1428 |
0.3752 |
|
0.3726 |
-0.0442 |
1.1428 |
| O5 |
0.0000 |
-1.1428 |
0.3752 |
|
0.3726 |
-0.0442 |
-1.1428 |
| H6 |
0.8939 |
0.0365 |
1.8345 |
|
1.9269 |
0.6717 |
0.0365 |
| H7 |
-0.8939 |
-0.0365 |
1.8345 |
|
1.7165 |
-1.1036 |
-0.0365 |
| H8 |
-1.3616 |
0.6979 |
-1.1380 |
|
-1.2904 |
-1.2182 |
0.6979 |
| H9 |
1.3616 |
-0.6979 |
-1.1380 |
|
-0.9698 |
1.4861 |
-0.6979 |
| H10 |
-0.2021 |
-1.3812 |
-1.6444 |
|
-1.6567 |
-0.0071 |
-1.3812 |
| H11 |
0.2021 |
1.3812 |
-1.6444 |
|
-1.6092 |
0.3942 |
1.3812 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.2859 |
2.2859 |
1.4144 |
1.4144 |
1.0918 |
1.0918 |
2.8014 |
2.8014 |
3.1761 |
3.1761 |
| C2 |
2.2859 |
|
1.5238 |
1.4210 |
2.2910 |
3.0942 |
2.9422 |
1.0932 |
2.1729 |
2.2028 |
1.0862 |
| C3 |
2.2859 |
1.5238 |
| 2.2910 |
1.4210 |
2.9422 |
3.0942 |
2.1729 |
1.0932 |
1.0862 |
2.2028 |
| O4 |
1.4144 |
1.4210 |
2.2910 |
| 2.2857 |
2.0377 |
2.0783 |
2.0838 |
2.7445 |
3.2389 |
2.0437 |
| O5 |
1.4144 |
2.2910 |
1.4210 |
2.2857 |
| 2.0783 |
2.0377 |
2.7445 |
2.0838 |
2.0437 |
3.2389 |
| H6 |
1.0918 |
3.0942 |
2.9422 |
2.0377 |
2.0783 |
| 1.7892 |
3.7895 |
3.0974 |
3.9132 |
3.7933 |
| H7 |
1.0918 |
2.9422 |
3.0942 |
2.0783 |
2.0377 |
1.7892 |
| 3.0974 |
3.7895 |
3.7933 |
3.9132 |
| H8 |
2.8014 |
1.0932 |
2.1729 |
2.0838 |
2.7445 |
3.7895 |
3.0974 |
| 3.0602 |
2.4339 |
1.7800 |
| H9 |
2.8014 |
2.1729 |
1.0932 |
2.7445 |
2.0838 |
3.0974 |
3.7895 |
3.0602 |
| 1.7800 |
2.4339 |
| H10 |
3.1761 |
2.2028 |
1.0862 |
3.2389 |
2.0437 |
3.9132 |
3.7933 |
2.4339 |
1.7800 |
| 2.7918 |
| H11 |
3.1761 |
1.0862 |
2.2028 |
2.0437 |
3.2389 |
3.7933 |
3.9132 |
1.7800 |
2.4339 |
2.7918 |
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Maximum atom distance is 3.9132Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
107.453 |
|
C1 |
O5 |
C3 |
107.453 |
|
C2 |
C3 |
O5 |
102.095 |
|
C3 |
C2 |
O4 |
102.095 |
|
O4 |
C1 |
O5 |
107.805 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
111.193 |
|
C2 |
C3 |
H10 |
114.074 |
|
C3 |
C2 |
H8 |
111.193 |
|
C3 |
C2 |
H11 |
114.074 |
|
O4 |
C1 |
H6 |
108.105 |
|
O4 |
C1 |
H7 |
111.392 |
|
O4 |
C2 |
H8 |
111.286 |
|
O4 |
C2 |
H11 |
108.465 |
|
O5 |
C1 |
H6 |
111.392 |
|
O5 |
C1 |
H7 |
108.105 |
|
O5 |
C3 |
H9 |
111.286 |
|
O5 |
C3 |
H10 |
108.465 |
|
H6 |
C1 |
H7 |
110.042 |
|
H8 |
C2 |
H11 |
109.520 |
|
H9 |
C3 |
H10 |
109.520 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.